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- ChemComp-GEO: GEMCITABINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GEO
NameName: gemcitabine / Synonyms: 2',2'-DIFLUORODEOXYCYTIDINE

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Chemical information

Composition
Formula: C9H11F2N3O4 / Number of atoms: 29 / Formula weight: 263.198 / Formal charge: 0
Others

1p62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEO / Model coordinates PDB-ID: 1P62
History
Create componentApr 29, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2(F)F)CO
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)C2(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F

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InChI

InChI 1.03InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

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InChIKey

InChI 1.03SDUQYLNIPVEERB-QPPQHZFASA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2',2'-difluorocytidine
OpenEye OEToolkits 1.5.04-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

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PDB entries

Showing all 5 items

PDB-1p62:
Structure of human dCK complexed with gemcitabine and ADP-MG

PDB-2no0:
C4S dCK variant of dCK in complex with gemcitabine+ADP

PDB-2vpp:
Drosophila melanogaster deoxyribonucleoside kinase successfully activates gemcitabine in transduced cancer cell lines

PDB-4pd5:
Crystal structure of vcCNT-7C8C bound to gemcitabine

PDB-6nl4:
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with gemcitabine

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